6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione

C16H26N4O2S2 — CID 134305481

IUPAC6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCCSCCn1c(=O)n(CC)c(=O)c2c(C)c(CNCCN)sc21
InChIInChI=1S/C16H26N4O2S2/c1-4-19-14(21)13-11(3)12(10-18-7-6-17)24-15(13)20(16(19)22)8-9-23-5-2/h18H,4-10,17H2,1-3H3
InChIKeyZWUPNPIBNOYBQW-UHFFFAOYSA-N
MW370.54 g/mol
LogP1.35
Rot. Bonds9

About 6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione

6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 134305481) has the molecular formula C16H26N4O2S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID134305481
Molecular FormulaC16H26N4O2S2
Molecular Weight370.54 g/mol
Exact Mass370.15
IUPAC Name6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCCSCCn1c(=O)n(CC)c(=O)c2c(C)c(CNCCN)sc21
InChIInChI=1S/C16H26N4O2S2/c1-4-19-14(21)13-11(3)12(10-18-7-6-17)24-15(13)20(16(19)22)8-9-23-5-2/h18H,4-10,17H2,1-3H3
InChIKeyZWUPNPIBNOYBQW-UHFFFAOYSA-N
XLogP1.35
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(2-aminoethylamino)methyl]-3-ethyl-1-(fluoromethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134305386
6-[(2-aminoethylamino)methyl]-3-(2,2-difluoroethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 122575533
6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574629
6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134384735
6-[(2-aminoethylamino)methyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122575256
6-[(2-aminoethylamino)methyl]-3-(1-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134367570
6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122575228
6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134366533
6-[(2-aminoethylamino)methyl]-3-cyclopentyl-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134366599
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-1-(cyclopropylmethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134384764
6-[(2-aminoethylamino)methyl]-3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134366477
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134366703

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 134305481) is 6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione is CCSCCn1c(=O)n(CC)c(=O)c2c(C)c(CNCCN)sc21.
What is the InChIKey of 6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ZWUPNPIBNOYBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S2/c1-4-19-14(21)13-11(3)12(10-18-7-6-17)24-15(13)20(16(19)22)8-9-23-5-2/h18H,4-10,17H2,1-3H3.
What are the key properties of 6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 370.54 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 134305481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).